def _grid_kpoints(kpoints):
# k-points has to cover the full BZ
kpoints = kpoints_to_first_bz(kpoints)
mesh_dim = get_mesh_from_kpoint_numbers(kpoints)
if np.product(mesh_dim) != len(kpoints):
raise ValueError("K-points do not cover full Brillouin zone.")
kpoints = np.around(kpoints, 5)
# get the indices to sort the k-points on the Z, then Y, then X columns
sort_idx = np.lexsort((kpoints[:, 2], kpoints[:, 1], kpoints[:, 0]))
# put the kpoints into a 3D grid so that they can be indexed as
# kpoints[ikx][iky][ikz] = [kx, ky, kz]
grid_kpoints = kpoints[sort_idx].reshape(mesh_dim + (3,))
# Expand the k-point mesh to account for periodic boundary conditions
grid_kpoints = np.pad(
grid_kpoints, ((1, 1), (1, 1), (1, 1), (0, 0)), mode="wrap"
)
grid_kpoints[0, :, :] -= [1, 0, 0]
grid_kpoints[:, 0, :] -= [0, 1, 0]
grid_kpoints[:, :, 0] -= [0, 0, 1]
grid_kpoints[-1, :, :] += [1, 0, 0]
grid_kpoints[:, -1, :] += [0, 1, 0]
grid_kpoints[:, :, -1] += [0, 0, 1]
return grid_kpoints, mesh_dim, sort_idx
def from_coefficients(
cls, coefficients, gpoints, kpoints, structure, symprec=defaults["symprec"]
):
logger.info("Initializing wavefunction overlap calculator")
mesh_dim = get_mesh_from_kpoint_numbers(kpoints)
if np.product(mesh_dim) == len(kpoints):
return cls(kpoints, coefficients, gpoints)
full_kpoints, *symmetry_mapping = expand_kpoints(
structure, kpoints, time_reversal=True, return_mapping=True, symprec=symprec
)
coefficients = desymmetrize_coefficients(
coefficients, gpoints, kpoints, structure, *symmetry_mapping
)
return cls(full_kpoints, coefficients, gpoints)
def from_deformation_potentials(cls,
deformation_potentials,
kpoints,
structure,
symprec=defaults["symprec"]):
logger.info("Initializing deformation potential interpolator")
mesh_dim = get_mesh_from_kpoint_numbers(kpoints)
if np.product(mesh_dim) == len(kpoints):
return cls.from_data(kpoints, deformation_potentials)
full_kpoints, rotations, _, _, op_mapping, kp_mapping = expand_kpoints(
structure,
kpoints,
time_reversal=True,
return_mapping=True,
symprec=symprec)
logger.warning(
"Desymmetrizing deformation potentials, this could go wrong.")
deformation_potentials = desymmetrize_deformation_potentials(
deformation_potentials, structure, rotations, op_mapping,
kp_mapping)
return cls.from_data(full_kpoints, deformation_potentials)